Try beta.chemspider
- 4 of 4 defined stereocentres
(5alpha)-3-Hydroxy-5,17-dimethyl-4,5-epoxymorphinan-6-one
C[C@]12C(=O)CC[C@@H]3[C@]14CCN([C@@H]3Cc5c4c(c(cc5)O)O2)C
InChI=1S/C18H21NO3/c1-17-14(21)6-4-11-12-9-10-3-5-13(20)16(22-17)15(10)18(11,17)7-8-19(12)2/h3,5,11-12,20H,4,6-9H2,1-2H3/t11-,12+,17-,18-/m0/s1
NPZXCTIHHUUEEJ-CMKMFDCUSA-N
CSID:4514264, http://www.chemspider.com/Chemical-Structure.4514264.html (accessed 20:30, Apr 26, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.25 (Adapted Stein & Brown method) Melting Pt (deg C): 173.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-008 (Modified Grain method) Subcooled liquid VP: 6.13E-007 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2209 log Kow used: 2.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1828.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.121E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.06 (KowWin est) Log Kaw used: -12.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.275 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3411 Biowin2 (Non-Linear Model) : 0.0258 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7595 (months ) Biowin4 (Primary Survey Model) : 2.8470 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3145 Biowin6 (MITI Non-Linear Model): 0.0646 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9133 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 8.17E-005 Pa (6.13E-007 mm Hg) Log Koa (Koawin est ): 14.275 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0367 Octanol/air (Koa) model: 46.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.57 Mackay model : 0.746 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 194.8074 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.659 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.658 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8641 Log Koc: 3.937 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.884 (BCF = 7.651) log Kow used: 2.06 (estimated) Volatilization from Water: Henry LC: 1.49E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.799E+010 hours (2.833E+009 days) Half-Life from Model Lake : 7.417E+011 hours (3.09E+010 days) Removal In Wastewater Treatment: Total removal: 2.30 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.21 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.84e-007 1.32 1000 Water 21.9 1.44e+003 1000 Soil 78 2.88e+003 1000 Sediment 0.0931 1.3e+004 0 Persistence Time: 1.95e+003 hr
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